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【求助】怎样用PWscf计算拉曼谱
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怎样用PWscf计算拉曼谱，请高手指教 [ Last edited by freshgirl on 2009-6-20 at 13:26 ] |
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This example shows how to use pw.x and ph.x to calculate the Raman tensor for AlAs. This example shows how to calculate the nonlinear susceptibility and the Raman tensor using second-order response, as described in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003) #!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job . ../check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.vbc.UPF As.gon.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation # cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system nosym = .false., ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2, ecutwfc = 10.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.vbc.UPF As 74.92 As.gon.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # response calculation cat > alas.ph.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., amass(1)=69.72, amass(2)=26.98, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" |
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5楼2008-06-12 21:50:28